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NaY3(TlTe3)2

Alexandria ALEX

Alex-ID: agm040732520 · Space group: C2/m (#12)

Basic Information

Formula
NaY3(TlTe3)2
Alex-ID
agm040732520
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.90
ų
Cell a
7.7036
Å
Cell b
7.7036
Å
Cell c
8.4185
Å
α angle
81.22
°
β angle
81.22
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY3(TlTe3)2
Na
1.00 · 8.3%
Y
3.00 · 25.0%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.1507
eV/atom
Corrected total energy
-58.0991
eV
Raw total energy
-58.0991
eV

Electronic Structure

Indirect band gap
1.2078
eV
Direct band gap
1.7449
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

YTlTe2 NaYTe2

Computed at

2024-11-15 09:37:00.624226

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040732520).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm040732520
data_agm040732520
_cell_length_a     7.70360
_cell_length_b     7.70360
_cell_length_c     8.41848
_cell_angle_alpha  81.22189
_cell_angle_beta   81.22189
_cell_angle_gamma  120.02513
_cell_volume       411.89899
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.83128 0.16872 0.50000 1.00000
  Y2 Y 0.16872 0.83128 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.66518 0.33482 0.00000 1.00000
  Tl2 Tl 0.33482 0.66518 0.00000 1.00000
  Te1 Te 0.57748 0.90660 0.28117 1.00000
  Te2 Te 0.76518 0.76518 0.71785 1.00000
  Te3 Te 0.42252 0.09340 0.71883 1.00000
  Te4 Te 0.90660 0.57748 0.28117 1.00000
  Te5 Te 0.23482 0.23482 0.28215 1.00000
  Te6 Te 0.09340 0.42252 0.71883 1.00000
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